研究方向：

（1）物理有机化学。以实验与计算结合的手段探究反应机理与重要试剂的构效关系，揭示重要有机反应中影响反应性与选择性的关键因素，为理性设计反应与催化剂提供理论依据。具体研究内容包括：a) 重要试剂与催化剂的酸度研究；b) 物理有机导向的新型试剂/催化剂的设计。

（2）计算有机化学。采用高精度量子化学计算方法深入探索有机催化反应机理，剖析控制反应选择性起源的因素，为合理解释实验现象和理性设计新反应与新催化剂提供理论支持。具体研究内容包括：a) 有机催化不对称反应的机理及对映选择性起源的理论计算研究；b) 有机反应中特殊溶剂效应的理论计算研究。

发表论文：

(1)Zheng, H^#.; Cai, L.^#; Pan, M.; Uyanik, M.; Ishihara, K.; Xue, X.-S*. Catalyst-Substrate Helical Character Matching Determines the Enantioselectivity in the Ishihara-Type Iodoarenes Catalyzed Asymmetric Kita-Dearomative Spirolactonization. J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.1022c13295; 

(2) Su, J.; Guo, W.; Liu, Y.; Kong, L.; Zheng, H.*; Zhu, G.* Cu-catalyzed cascade difluoroalkylation/5-endo cyclization/β-fluorine cleavage of ynones. Chem. Commun. 2023, 59, 1821-1824;

(3) Le, S.; Bai, Y.; Qiu, J.; Zhang, Z.; Zheng, H.*; Zhu, G.* Access to cyclopentenones via copper-catalyzed 5-endo trifluoromethylcarbocyclization of ynones. Org. Chem. Front. 2022, 9, 4670-4675;

(4) Zhu, H.^#; Zheng, H.^#; Zhang, J.^#; Feng, J.; Kong, L.; Zhang, F.; Xue, X.-S.*; Zhu, G.* Solvent-controlled photocatalytic divergent cyclization of alkynyl aldehydes: access to cyclopentenones and dihydropyranols. Chem. Sci. 2021, 12, 11420-11426; 

(5) Zheng, H.; Li, Z.; Jing, J.; Xue, X.-S.; Cheng, J.-P. The Acidities of Nucleophilic Monofluoromethylation Reagents: An Anomalous alpha-Fluorine Effect. Angew. Chem. Int. Ed. 2021, 60, 9401-9406; 

(6) Zheng, H.; Xue, X.-S. Recent Computational Studies on Mechanisms of Hypervalent Iodine(III)-Promoted Dearomatization of Phenols. Curr. Org. Chem. 2020, 24, 2106-2117; 

(7) Shu, C.^#; Feng, J.^#; Zheng, H.^#; Cheng, C.; Yuan, Z.; Zhang, Z.; Xue, X.-S.; Zhu, G. Internal Alkyne-Directed Fluorination of Unactivated C(sp³)-H Bonds. Org. Lett. 2020, 22, 9398-9403;

(8) Zheng, H.; Sang, Y.; Houk, K. N.; Xue, X.-S.; Cheng, J.-P. Mechanism and Origins of Enantioselectivities in Spirobiindane-Based Hypervalent Iodine(III)-Induced Asymmetric Dearomatizing Spirolactonizations. J. Am. Chem. Soc. 2019, 141, 16046-16056.